6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol

• ChemBase ID: 6213
• Molecular Formular: C9H13BN2O3S2
• Molecular Mass: 272.15212
• Monoisotopic Mass: 272.04606469
• SMILES: s1c(C)cc2c1C=NN(B2O)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)N1N=Cc2c(B1O)cc(s2)C
• InChI: InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
• InChIKey: TVXLILKNSPCVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol
• IUPAC Traditional name: 6-methyl-2-(propane-1-sulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1-ol
• Synonyms: 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL

Database IDs

• PubChem SID: 160969638; 99445076
• PubChem CID: 171833

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.091193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5963227
• LogD (pH = 7.4): 0.41090983
• Log P: 1.695
• Molar Refractivity: 62.8516 cm^3
• Polarizability: 27.416456 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -3.38
• Solubility (Water): 1.15e-01 g/l

DETAILS

DrugBank - DB08605

Drug information: experimental